Chrysanthemic Acid
기본 정보
- CAS
10453-89-1- 표준 SMILES
CC(C)=CC1C(C(=O)O)C1(C)C- InChIKey
XLOPRKKSAJMMEW-UHFFFAOYSA-N- 분자식
- C10H16O2
- 평균 분자량
- 168.23 g/mol
- 단동위원소 질량
- 168.11502975
개요
Chrysanthemic acid is a monocarboxylic acid that is cyclopropanecarboxylic acid substituted by two methyl groups at position 2 and a 2-methylprop-1-en-1-yl group at position 3. It has a role as a plant metabolite. It is a monocarboxylic acid and a member of cyclopropanes. It is functionally related to a cyclopropanecarboxylic acid.
이름 및 식별자
- 우선 이름
- Chrysanthemic Acid
- IUPAC
- 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
- 영어명
- 2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid
- 분자식
- C10H16O2
- 분자량
- 168.23
이름 및 동의어
CHRYSANTHEMIC ACID10453-89-1Chrysanthemumic acidChrysanthemummonocarboxylic acid2,2-Dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylic acid2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acidCHEBI:3680DTXSID30871866774IH300I2Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-RefChem:125954chrysanthemic acid, (+,-)
이름 더 보기
C09842Nsc11779chrysanthemicaciChrysanthemic AidchrysanthemumicacidCIS/TRANS-CHRYSANTHEMIC ACIDCHRYSANTHEMUM MONOCARBOXYLIC ACIDchrysanthemummonocarboxylicacidmixedisomersChrysanthemic acid (cis/trans=1:10) 98% (GC)
DTXCID90819481233-941-2NSC 117792,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acidMFCD00057698D,L-cis,trans-Chrysanthemic acid2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid3-Isobutenyl-2,2-dimethylcyclopropanecarboxylic acid
데이터베이스 식별자
- CAS
10453-89-1、2935-23-1- PubChem CID
- 2743
- DTXSID
DTXSID30871866- ChEMBL
CHEMBL1437285- ChEBI
CHEBI:3680- EC Number
- 211-883-9、220-908-2、233-941-2
- Nikkaji
- J10.459K
물성
구조 계산 물성
- XLogP
- 3.4
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 234
실험 및 물리화학적 성질
Collision Cross Section130 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 끓는 점
- 257.18 °C · 257.18°C (rough estimate)
- 밀도
- 0.9812 · 0.9812 (rough estimate)
- 굴절률
- 1.489 · 1.4890 (estimate)
- 녹는점
- 50 · 50-51 °C
- 산도 계수 (pKa)
- 4.9 · 4.90±0.33(Predicted)
- 물리적 상태
- 기름
- 색상
- 옅은 노랑
- EPA
- 2 · Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)- (10453-89-1)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS ClassificationNot Classified
유해성 정보
Hazard Classes and CategoriesNot Classified
안전 데이터
- tsca
- TSCA listed
- 독성
- guinea pig,LD50,oral,2500mg/kg (2500mg/kg),Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(1), Pg. 16, 1986.
- 기존화학 물질
- 2001-3-1912
화학 및 산업
용도 및 제조
General Manufacturing InformationCyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-: INACTIVE
응용 분야
용도Chrysanthemic Acid is an intermediate in the synthesis of Chrysanthemic Acid (C903440); Dimethrin is a pesticide, a pyrethroid insecticide. An acaricide for agricultural purposes.
상·하류 제품 정보
상류 원료
하류 제품
추가 설명
정의ChEBI: A monocarboxylic acid that is cyclopropanecarboxylic acid substituted by two methyl groups at position 2 and a 2-methylprop-1-en-1-yl group at position 3.
관련 반응
32건
화합물 노트
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